REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pch_1_R DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 -0.000 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N -0.663 122.157 122.820 -0.001 0.000 2.313 302 A HA 0.644 4.965 4.320 0.001 0.000 0.261 302 A C 0.257 177.846 177.584 0.008 0.000 1.090 302 A CA 0.762 52.802 52.037 0.004 0.000 0.807 302 A CB -0.308 18.695 19.000 0.005 0.000 1.055 302 A HN 1.012 nan 8.150 nan 0.000 0.492 303 Q N -0.004 119.804 119.800 0.013 0.000 2.397 303 Q HA 0.528 4.869 4.340 0.001 0.000 0.275 303 Q C -1.027 174.984 176.000 0.018 0.000 1.090 303 Q CA -0.263 55.546 55.803 0.011 0.000 0.809 303 Q CB 1.327 30.066 28.738 0.003 0.000 1.362 303 Q HN 0.890 nan 8.270 nan 0.000 0.431 304 D N 0.714 121.123 120.400 0.015 0.000 2.453 304 D HA 0.204 4.845 4.640 0.001 0.000 0.223 304 D C 0.202 176.501 176.300 -0.003 0.000 1.183 304 D CA 0.107 54.119 54.000 0.020 0.000 0.933 304 D CB 0.213 41.026 40.800 0.021 0.000 1.038 304 D HN 0.620 nan 8.370 nan 0.000 0.513 305 N N 0.777 119.470 118.700 -0.012 0.000 2.159 305 N HA 0.133 4.874 4.740 0.001 0.000 0.217 305 N C -0.610 174.845 175.510 -0.092 0.000 1.223 305 N CA -0.503 52.520 53.050 -0.046 0.000 0.896 305 N CB 0.869 39.332 38.487 -0.040 0.000 1.064 305 N HN 0.028 nan 8.380 nan 0.000 0.518 306 S N -0.245 115.392 115.700 -0.105 0.000 2.634 306 S HA 0.640 5.111 4.470 0.001 0.000 0.296 306 S C -0.967 173.479 174.600 -0.256 0.000 1.104 306 S CA -0.837 57.211 58.200 -0.253 0.000 0.920 306 S CB 1.954 64.912 63.200 -0.403 0.000 1.111 306 S HN 0.058 nan 8.310 nan 0.000 0.493 307 R N 0.500 120.759 120.500 -0.402 0.000 2.795 307 R HA 0.561 4.902 4.340 0.001 0.000 0.275 307 R C -1.760 174.267 176.300 -0.456 0.000 0.981 307 R CA -0.477 55.477 56.100 -0.243 0.000 0.917 307 R CB 1.186 31.397 30.300 -0.149 0.000 1.202 307 R HN 0.529 nan 8.270 nan 0.000 0.469 308 F N 0.229 120.196 119.950 0.029 0.000 2.482 308 F HA 0.308 4.835 4.527 0.001 0.000 0.331 308 F C 0.562 176.387 175.800 0.042 0.000 1.115 308 F CA -1.073 56.956 58.000 0.048 0.000 0.955 308 F CB 1.693 40.718 39.000 0.041 0.000 1.136 308 F HN 0.023 nan 8.300 nan 0.000 0.452 309 V N 4.879 124.907 119.914 0.190 0.000 2.720 309 V HA -0.107 4.014 4.120 0.001 0.000 0.307 309 V C 0.665 176.821 176.094 0.104 0.000 1.071 309 V CA -0.200 62.158 62.300 0.097 0.000 1.199 309 V CB -0.349 31.477 31.823 0.005 0.000 0.900 309 V HN 0.349 nan 8.190 nan 0.000 0.494 310 I N 5.289 125.906 120.570 0.078 0.000 2.775 310 I HA 0.053 4.224 4.170 0.001 0.000 0.290 310 I C 1.136 177.296 176.117 0.071 0.000 1.203 310 I CA 0.455 61.800 61.300 0.073 0.000 1.433 310 I CB -0.323 37.712 38.000 0.059 0.000 1.354 310 I HN 0.646 nan 8.210 nan 0.000 0.579 311 R N 3.497 124.050 120.500 0.089 0.000 2.643 311 R HA 0.048 4.389 4.340 0.001 0.000 0.270 311 R C -0.108 176.278 176.300 0.144 0.000 1.061 311 R CA -0.456 55.726 56.100 0.136 0.000 1.107 311 R CB 0.427 30.811 30.300 0.140 0.000 0.999 311 R HN 0.463 nan 8.270 nan 0.000 0.460 312 D N 2.025 122.538 120.400 0.189 0.000 2.411 312 D HA 0.070 4.711 4.640 0.001 0.000 0.225 312 D C 0.415 176.893 176.300 0.296 0.000 1.156 312 D CA -0.169 53.933 54.000 0.172 0.000 0.874 312 D CB 0.657 41.507 40.800 0.084 0.000 1.034 312 D HN 0.338 nan 8.370 nan 0.000 0.502 313 R N 2.529 123.159 120.500 0.218 0.000 2.323 313 R HA 0.104 4.445 4.340 0.001 0.000 0.198 313 R C 0.944 177.355 176.300 0.185 0.000 0.988 313 R CA 0.199 56.423 56.100 0.207 0.000 1.041 313 R CB 0.343 30.719 30.300 0.127 0.000 0.926 313 R HN 0.360 nan 8.270 nan 0.000 0.476 314 N N -0.550 118.261 118.700 0.186 0.000 2.356 314 N HA -0.101 4.640 4.740 0.001 0.000 0.178 314 N C 0.935 176.562 175.510 0.195 0.000 1.075 314 N CA 0.399 53.543 53.050 0.156 0.000 0.889 314 N CB 0.206 38.769 38.487 0.126 0.000 0.999 314 N HN 0.373 nan 8.380 nan 0.000 0.464 315 W N 2.117 123.424 121.300 0.012 0.000 2.488 315 W HA -0.003 4.656 4.660 -0.001 0.000 0.304 315 W C 0.493 176.960 176.519 -0.086 0.000 1.175 315 W CA 0.787 58.093 57.345 -0.064 0.000 1.365 315 W CB -0.236 29.145 29.460 -0.132 0.000 1.131 315 W HN -0.008 nan 8.180 nan 0.000 0.520 316 H N 1.467 120.636 119.070 0.165 0.000 2.679 316 H HA 0.086 4.643 4.556 0.002 0.000 0.369 316 H C -1.767 173.562 175.328 0.003 0.000 1.178 316 H CA -0.740 55.337 56.048 0.048 0.000 1.419 316 H CB 0.035 29.863 29.762 0.110 0.000 1.458 316 H HN -0.095 nan 8.280 nan 0.000 0.605 317 P HA 0.015 nan 4.420 nan 0.000 0.271 317 P C -0.036 177.324 177.300 0.100 0.000 1.218 317 P CA -0.413 62.730 63.100 0.071 0.000 0.780 317 P CB 1.115 32.855 31.700 0.067 0.000 0.901 318 K N 1.402 121.848 120.400 0.077 0.000 2.149 318 K HA 0.266 4.587 4.320 0.001 0.000 0.245 318 K C 1.546 178.188 176.600 0.071 0.000 1.024 318 K CA -0.299 56.031 56.287 0.071 0.000 0.899 318 K CB -0.122 32.412 32.500 0.057 0.000 1.038 318 K HN 0.454 nan 8.250 nan 0.000 0.496 319 A N 0.776 123.630 122.820 0.056 0.000 1.872 319 A HA -0.074 4.247 4.320 0.001 0.000 0.214 319 A C 0.788 178.397 177.584 0.042 0.000 1.187 319 A CA 0.934 52.999 52.037 0.047 0.000 0.614 319 A CB -0.186 18.833 19.000 0.031 0.000 0.826 319 A HN 0.422 nan 8.150 nan 0.000 0.442 320 L N 1.853 123.097 121.223 0.036 0.000 2.270 320 L HA 0.468 4.809 4.340 0.001 0.000 0.286 320 L C -0.125 176.771 176.870 0.043 0.000 1.059 320 L CA 0.580 55.437 54.840 0.028 0.000 0.839 320 L CB 0.861 42.931 42.059 0.017 0.000 1.221 320 L HN 0.220 nan 8.230 nan 0.000 0.431 321 T N 2.529 117.118 114.554 0.059 0.000 3.226 321 T HA 0.417 4.768 4.350 0.001 0.000 0.378 321 T C -1.993 172.762 174.700 0.091 0.000 1.380 321 T CA -1.579 60.572 62.100 0.084 0.000 1.396 321 T CB 0.916 69.859 68.868 0.125 0.000 1.044 321 T HN 0.349 nan 8.240 nan 0.000 0.586 322 P HA -0.181 nan 4.420 nan 0.000 0.220 322 P C 1.178 178.515 177.300 0.062 0.000 1.155 322 P CA 1.324 64.447 63.100 0.038 0.000 0.880 322 P CB 0.105 31.819 31.700 0.022 0.000 0.790 323 D N -2.678 117.771 120.400 0.083 0.000 2.221 323 D HA -0.171 4.470 4.640 0.001 0.000 0.204 323 D C 0.632 177.046 176.300 0.190 0.000 0.982 323 D CA 0.994 55.052 54.000 0.097 0.000 0.857 323 D CB -0.606 40.239 40.800 0.075 0.000 0.934 323 D HN 0.254 nan 8.370 nan 0.000 0.475 324 Y N 2.009 122.353 120.300 0.073 0.000 2.700 324 Y HA 0.204 4.755 4.550 0.002 0.000 0.333 324 Y C 0.997 176.956 175.900 0.099 0.000 1.036 324 Y CA -1.245 56.944 58.100 0.148 0.000 1.287 324 Y CB -0.215 38.338 38.460 0.156 0.000 1.132 324 Y HN -0.264 nan 8.280 nan 0.000 0.510 325 K N 1.362 121.825 120.400 0.105 0.000 2.089 325 K HA -0.203 4.118 4.320 0.001 0.000 0.210 325 K C 1.595 178.106 176.600 -0.150 0.000 1.048 325 K CA 2.453 58.716 56.287 -0.040 0.000 0.926 325 K CB -0.066 32.415 32.500 -0.033 0.000 0.714 325 K HN 0.568 nan 8.250 nan 0.000 0.448 326 T N 0.608 114.995 114.554 -0.280 0.000 2.881 326 T HA -0.155 4.196 4.350 0.001 0.000 0.270 326 T C 2.048 176.542 174.700 -0.344 0.000 1.068 326 T CA 1.505 63.425 62.100 -0.299 0.000 1.131 326 T CB -0.336 68.348 68.868 -0.307 0.000 0.871 326 T HN 0.409 nan 8.240 nan 0.000 0.479 327 S N 1.563 116.964 115.700 -0.497 0.000 2.442 327 S HA -0.071 4.400 4.470 0.001 0.000 0.236 327 S C 2.001 176.526 174.600 -0.126 0.000 1.007 327 S CA 0.562 58.597 58.200 -0.274 0.000 0.965 327 S CB -0.877 62.216 63.200 -0.178 0.000 0.773 327 S HN 0.543 nan 8.310 nan 0.000 0.504 328 I N 2.084 122.587 120.570 -0.112 0.000 2.127 328 I HA -0.182 3.989 4.170 0.001 0.000 0.241 328 I C 2.965 179.053 176.117 -0.049 0.000 1.075 328 I CA 1.627 62.892 61.300 -0.059 0.000 1.334 328 I CB -0.585 37.388 38.000 -0.045 0.000 1.040 328 I HN 0.486 nan 8.210 nan 0.000 0.405 329 A N 0.201 122.986 122.820 -0.058 0.000 2.178 329 A HA 0.069 4.390 4.320 0.001 0.000 0.211 329 A C 1.763 179.323 177.584 -0.040 0.000 1.157 329 A CA 0.315 52.327 52.037 -0.042 0.000 0.780 329 A CB -0.230 18.747 19.000 -0.039 0.000 0.828 329 A HN 0.352 nan 8.150 nan 0.000 0.476 330 R N 0.645 121.112 120.500 -0.055 0.000 2.694 330 R HA 0.193 4.534 4.340 0.001 0.000 0.334 330 R C -0.574 175.709 176.300 -0.029 0.000 1.143 330 R CA 0.411 56.485 56.100 -0.043 0.000 1.073 330 R CB 0.270 30.538 30.300 -0.053 0.000 1.366 330 R HN 0.446 nan 8.270 nan 0.000 0.577 331 S N -0.142 115.545 115.700 -0.022 0.000 2.538 331 S HA 0.597 5.068 4.470 0.001 0.000 0.288 331 S C -2.609 171.989 174.600 -0.003 0.000 1.108 331 S CA -1.752 56.443 58.200 -0.007 0.000 0.971 331 S CB 2.218 65.414 63.200 -0.006 0.000 1.041 331 S HN -0.123 nan 8.310 nan 0.000 0.483 332 P HA 0.402 nan 4.420 nan 0.000 0.272 332 P C 0.243 177.546 177.300 0.005 0.000 1.230 332 P CA -0.650 62.453 63.100 0.004 0.000 0.788 332 P CB 0.538 32.242 31.700 0.007 0.000 0.949 333 R N -0.453 120.050 120.500 0.004 0.000 2.307 333 R HA 0.153 4.494 4.340 0.001 0.000 0.200 333 R C 0.511 176.815 176.300 0.008 0.000 0.893 333 R CA 0.312 56.415 56.100 0.005 0.000 1.042 333 R CB 0.212 30.514 30.300 0.003 0.000 1.059 333 R HN 0.561 nan 8.270 nan 0.000 0.530 334 Q N 0.446 120.250 119.800 0.008 0.000 2.260 334 Q HA 0.441 4.782 4.340 0.001 0.000 0.238 334 Q C -0.277 175.730 176.000 0.012 0.000 0.948 334 Q CA -0.319 55.489 55.803 0.009 0.000 0.895 334 Q CB 1.251 29.994 28.738 0.008 0.000 1.218 334 Q HN 0.057 nan 8.270 nan 0.000 0.470 335 A N 1.624 124.452 122.820 0.013 0.000 2.407 335 A HA 0.352 4.673 4.320 0.001 0.000 0.248 335 A C 0.095 177.688 177.584 0.016 0.000 1.082 335 A CA -0.430 51.617 52.037 0.016 0.000 0.785 335 A CB 0.087 19.097 19.000 0.017 0.000 1.020 335 A HN 0.668 nan 8.150 nan 0.000 0.489 336 L N 1.387 122.621 121.223 0.018 0.000 2.467 336 L HA 0.170 4.511 4.340 0.001 0.000 0.270 336 L C -0.200 176.681 176.870 0.017 0.000 1.205 336 L CA -0.302 54.547 54.840 0.017 0.000 0.828 336 L CB 0.509 42.579 42.059 0.019 0.000 1.101 336 L HN 0.403 nan 8.230 nan 0.000 0.479 337 V N 1.976 121.899 119.914 0.016 0.000 2.350 337 V HA 0.167 4.287 4.120 0.001 0.000 0.276 337 V C 0.252 176.357 176.094 0.018 0.000 1.028 337 V CA -0.377 61.933 62.300 0.016 0.000 0.860 337 V CB 1.381 33.213 31.823 0.014 0.000 0.990 337 V HN 0.780 nan 8.190 nan 0.000 0.453 338 S N 6.427 122.140 115.700 0.021 0.000 2.548 338 S HA 0.676 5.147 4.470 0.001 0.000 0.277 338 S C -0.151 174.464 174.600 0.024 0.000 1.315 338 S CA -0.290 57.925 58.200 0.024 0.000 1.050 338 S CB 0.508 63.725 63.200 0.028 0.000 0.918 338 S HN 0.687 nan 8.310 nan 0.000 0.497 339 I N 0.075 120.660 120.570 0.026 0.000 2.865 339 I HA 0.674 4.845 4.170 0.001 0.000 0.302 339 I C -2.655 173.481 176.117 0.032 0.000 1.140 339 I CA -2.655 58.661 61.300 0.026 0.000 1.021 339 I CB 1.260 39.273 38.000 0.023 0.000 1.233 339 I HN 0.318 nan 8.210 nan 0.000 0.427 340 P HA 0.212 nan 4.420 nan 0.000 0.272 340 P C -1.164 176.161 177.300 0.043 0.000 1.230 340 P CA -0.176 62.946 63.100 0.037 0.000 0.788 340 P CB 0.513 32.232 31.700 0.032 0.000 0.949 341 Q N 0.407 120.239 119.800 0.052 0.000 2.327 341 Q HA 0.411 4.752 4.340 0.001 0.000 0.254 341 Q C 0.369 176.400 176.000 0.053 0.000 0.952 341 Q CA -0.065 55.779 55.803 0.067 0.000 0.884 341 Q CB 0.780 29.580 28.738 0.103 0.000 1.224 341 Q HN 0.630 nan 8.270 nan 0.000 0.422 342 S N 0.860 116.591 115.700 0.052 0.000 2.732 342 S HA 0.377 4.848 4.470 0.001 0.000 0.293 342 S C 0.530 175.159 174.600 0.048 0.000 1.159 342 S CA -0.886 57.339 58.200 0.040 0.000 0.847 342 S CB 0.587 63.805 63.200 0.030 0.000 1.169 342 S HN 0.744 nan 8.310 nan 0.000 0.501 343 I N 1.374 121.967 120.570 0.037 0.000 2.335 343 I HA -0.149 4.022 4.170 0.001 0.000 0.251 343 I C 2.166 178.303 176.117 0.035 0.000 1.129 343 I CA 1.495 62.818 61.300 0.038 0.000 1.402 343 I CB -0.338 37.677 38.000 0.025 0.000 1.069 343 I HN 0.754 nan 8.210 nan 0.000 0.424 344 S N 0.536 116.253 115.700 0.027 0.000 2.359 344 S HA -0.228 4.243 4.470 0.001 0.000 0.224 344 S C 1.705 176.316 174.600 0.018 0.000 1.035 344 S CA 1.943 60.155 58.200 0.019 0.000 1.018 344 S CB -0.205 63.005 63.200 0.016 0.000 0.876 344 S HN 0.538 nan 8.310 nan 0.000 0.448 345 E N 0.100 120.317 120.200 0.027 0.000 2.340 345 E HA 0.025 4.376 4.350 0.001 0.000 0.194 345 E C 2.013 178.630 176.600 0.027 0.000 0.996 345 E CA 1.010 57.421 56.400 0.018 0.000 0.869 345 E CB -0.127 29.590 29.700 0.028 0.000 0.835 345 E HN 0.624 nan 8.360 nan 0.000 0.493 346 T N -1.733 112.881 114.554 0.099 0.000 3.107 346 T HA 0.075 4.426 4.350 0.001 0.000 0.249 346 T C 0.827 175.643 174.700 0.194 0.000 1.096 346 T CA 0.211 62.455 62.100 0.240 0.000 1.012 346 T CB -0.350 68.708 68.868 0.316 0.000 0.977 346 T HN 0.124 nan 8.240 nan 0.000 0.527 347 T N -1.872 112.728 114.554 0.077 0.000 2.940 347 T HA 0.807 5.158 4.350 0.001 0.000 0.288 347 T C 0.008 174.709 174.700 0.001 0.000 1.045 347 T CA -0.469 61.661 62.100 0.050 0.000 1.018 347 T CB 1.940 70.827 68.868 0.032 0.000 1.151 347 T HN 0.515 nan 8.240 nan 0.000 0.529 348 G N 0.449 109.241 108.800 -0.013 0.000 2.559 348 G HA2 0.645 4.606 3.960 0.001 0.000 0.291 348 G HA3 0.645 4.606 3.960 0.001 0.000 0.291 348 G C -3.126 171.718 174.900 -0.094 0.000 1.424 348 G CA -1.126 43.951 45.100 -0.040 0.000 0.786 348 G HN 0.801 nan 8.290 nan 0.000 0.485 349 P HA 0.253 nan 4.420 nan 0.000 0.274 349 P C -1.062 175.915 177.300 -0.538 0.000 1.231 349 P CA -0.481 62.370 63.100 -0.416 0.000 0.790 349 P CB 1.241 32.565 31.700 -0.627 0.000 0.951 350 N N 1.718 120.089 118.700 -0.548 0.000 2.399 350 N HA 0.179 4.920 4.740 0.001 0.000 0.280 350 N C -0.648 174.611 175.510 -0.418 0.000 1.008 350 N CA -0.402 52.442 53.050 -0.343 0.000 0.894 350 N CB 0.692 39.099 38.487 -0.134 0.000 1.273 350 N HN 0.124 nan 8.380 nan 0.000 0.486 351 F N 1.603 121.591 119.950 0.064 0.000 2.664 351 F HA 0.219 4.747 4.527 0.001 0.000 0.301 351 F C 2.143 177.997 175.800 0.091 0.000 1.126 351 F CA -0.267 57.781 58.000 0.080 0.000 1.373 351 F CB 0.198 39.279 39.000 0.135 0.000 1.042 351 F HN 0.433 nan 8.300 nan 0.000 0.535 352 S N -0.687 115.065 115.700 0.086 0.000 2.402 352 S HA -0.243 4.228 4.470 0.001 0.000 0.233 352 S C 1.470 175.959 174.600 -0.186 0.000 1.030 352 S CA 1.530 59.695 58.200 -0.058 0.000 1.003 352 S CB -0.470 62.592 63.200 -0.229 0.000 0.813 352 S HN 0.573 nan 8.310 nan 0.000 0.477 353 H N -0.727 118.412 119.070 0.114 0.000 2.539 353 H HA 0.318 4.875 4.556 0.002 0.000 0.269 353 H C 0.161 175.505 175.328 0.027 0.000 0.980 353 H CA -0.522 55.567 56.048 0.068 0.000 1.152 353 H CB 0.158 29.938 29.762 0.031 0.000 1.407 353 H HN 0.160 nan 8.280 nan 0.000 0.564 354 L N 1.454 122.717 121.223 0.068 0.000 2.490 354 L HA 0.153 4.494 4.340 0.001 0.000 0.274 354 L C 0.954 177.631 176.870 -0.322 0.000 1.201 354 L CA 0.145 54.866 54.840 -0.199 0.000 0.869 354 L CB 0.607 42.427 42.059 -0.399 0.000 1.123 354 L HN 0.148 nan 8.230 nan 0.000 0.484 355 G N 5.166 113.818 108.800 -0.246 0.000 2.770 355 G HA2 0.267 4.228 3.960 0.001 0.000 0.307 355 G HA3 0.267 4.228 3.960 0.001 0.000 0.307 355 G C -0.481 174.320 174.900 -0.165 0.000 0.863 355 G CA -0.415 44.616 45.100 -0.116 0.000 1.595 355 G HN 0.421 nan 8.290 nan 0.000 0.496 356 F N 1.456 121.433 119.950 0.046 0.000 2.429 356 F HA 0.437 4.965 4.527 0.002 0.000 0.348 356 F C 1.367 177.184 175.800 0.030 0.000 1.109 356 F CA -0.059 57.965 58.000 0.040 0.000 1.232 356 F CB 1.191 40.211 39.000 0.033 0.000 1.157 356 F HN 0.436 nan 8.300 nan 0.000 0.564 357 G N 0.782 109.717 108.800 0.225 0.000 2.572 357 G HA2 0.405 4.366 3.960 0.001 0.000 0.261 357 G HA3 0.405 4.366 3.960 0.001 0.000 0.261 357 G C 0.755 175.718 174.900 0.105 0.000 1.197 357 G CA -0.210 44.965 45.100 0.124 0.000 0.870 357 G HN 0.903 nan 8.290 nan 0.000 0.548 358 A N -0.067 122.732 122.820 -0.036 0.000 1.940 358 A HA -0.087 4.233 4.320 0.001 0.000 0.219 358 A C 1.547 179.029 177.584 -0.170 0.000 1.176 358 A CA 1.413 53.335 52.037 -0.192 0.000 0.631 358 A CB -0.377 18.332 19.000 -0.486 0.000 0.814 358 A HN 0.655 nan 8.150 nan 0.000 0.446 359 H N -0.980 118.212 119.070 0.204 0.000 2.486 359 H HA 0.142 4.699 4.556 0.001 0.000 0.284 359 H C 0.192 175.639 175.328 0.198 0.000 1.103 359 H CA -0.080 56.066 56.048 0.164 0.000 1.089 359 H CB 0.057 29.864 29.762 0.075 0.000 1.603 359 H HN 0.411 nan 8.280 nan 0.000 0.557 360 D N 0.480 121.111 120.400 0.384 0.000 2.182 360 D HA -0.151 4.490 4.640 0.001 0.000 0.201 360 D C 1.684 178.237 176.300 0.422 0.000 0.986 360 D CA 1.358 55.576 54.000 0.364 0.000 0.847 360 D CB -0.108 40.920 40.800 0.380 0.000 0.942 360 D HN 0.776 nan 8.370 nan 0.000 0.467 361 H N -2.442 116.776 119.070 0.247 0.000 2.549 361 H HA 0.295 4.852 4.556 0.001 0.000 0.279 361 H C -0.399 175.155 175.328 0.376 0.000 1.018 361 H CA -0.437 55.834 56.048 0.371 0.000 1.175 361 H CB 0.330 30.120 29.762 0.047 0.000 1.485 361 H HN -0.208 nan 8.280 nan 0.000 0.543 362 D N 1.078 121.336 120.400 -0.236 0.000 2.438 362 D HA 0.091 4.732 4.640 0.001 0.000 0.257 362 D C 0.378 176.686 176.300 0.014 0.000 1.148 362 D CA -0.644 53.262 54.000 -0.157 0.000 0.902 362 D CB 0.873 41.506 40.800 -0.277 0.000 1.062 362 D HN 0.202 nan 8.370 nan 0.000 0.518 363 L N 2.882 124.147 121.223 0.070 0.000 2.633 363 L HA -0.022 4.319 4.340 0.001 0.000 0.235 363 L C 1.810 178.761 176.870 0.135 0.000 1.163 363 L CA 0.606 55.480 54.840 0.058 0.000 0.859 363 L CB -0.202 41.911 42.059 0.091 0.000 0.973 363 L HN 0.456 nan 8.230 nan 0.000 0.451 364 L N -1.612 119.675 121.223 0.107 0.000 2.307 364 L HA 0.024 4.365 4.340 0.001 0.000 0.211 364 L C 1.630 178.527 176.870 0.045 0.000 1.099 364 L CA 1.422 56.325 54.840 0.105 0.000 0.816 364 L CB -0.018 42.086 42.059 0.075 0.000 0.952 364 L HN 0.187 nan 8.230 nan 0.000 0.455 365 L N -1.166 120.042 121.223 -0.026 0.000 3.039 365 L HA 0.199 4.540 4.340 0.001 0.000 0.269 365 L C 1.225 178.063 176.870 -0.052 0.000 1.169 365 L CA 0.018 54.789 54.840 -0.116 0.000 0.986 365 L CB -0.173 41.639 42.059 -0.412 0.000 1.377 365 L HN 0.229 nan 8.230 nan 0.000 0.575 366 N N 0.512 119.238 118.700 0.043 0.000 2.521 366 N HA -0.049 4.692 4.740 0.001 0.000 0.188 366 N C 0.017 175.619 175.510 0.153 0.000 1.146 366 N CA 0.352 53.472 53.050 0.116 0.000 0.893 366 N CB 0.110 38.683 38.487 0.144 0.000 0.975 366 N HN 0.274 nan 8.380 nan 0.000 0.451 372 L N 1.598 122.848 121.223 0.045 0.000 2.322 372 L HA 0.649 4.989 4.340 0.001 0.000 0.279 372 L C -1.834 175.073 176.870 0.063 0.000 1.036 372 L CA -2.208 52.663 54.840 0.052 0.000 0.807 372 L CB 1.240 43.316 42.059 0.029 0.000 1.226 372 L HN 0.300 nan 8.230 nan 0.000 0.433 373 P HA 0.183 nan 4.420 nan 0.000 0.269 373 P C -0.414 176.878 177.300 -0.012 0.000 1.215 373 P CA -0.011 63.130 63.100 0.069 0.000 0.780 373 P CB 0.520 32.290 31.700 0.118 0.000 0.898 374 I N 0.962 121.503 120.570 -0.048 0.000 2.472 374 I HA 0.587 4.758 4.170 0.001 0.000 0.290 374 I C 1.058 177.100 176.117 -0.125 0.000 1.016 374 I CA 0.627 61.888 61.300 -0.066 0.000 1.348 374 I CB 0.687 38.656 38.000 -0.050 0.000 1.417 374 I HN 0.613 nan 8.210 nan 0.000 0.521 375 G N 4.442 113.178 108.800 -0.108 0.000 2.347 375 G HA2 -0.045 3.916 3.960 0.001 0.000 0.477 375 G HA3 -0.045 3.916 3.960 0.001 0.000 0.477 375 G C -1.267 173.568 174.900 -0.108 0.000 1.349 375 G CA -0.985 44.029 45.100 -0.143 0.000 1.000 375 G HN 0.566 nan 8.290 nan 0.000 0.605 376 E N 0.785 120.915 120.200 -0.116 0.000 2.166 376 E HA 0.281 4.632 4.350 0.001 0.000 0.279 376 E C 0.503 177.072 176.600 -0.051 0.000 1.095 376 E CA -0.097 56.258 56.400 -0.075 0.000 0.888 376 E CB 0.577 30.223 29.700 -0.091 0.000 1.041 376 E HN 0.386 nan 8.360 nan 0.000 0.414 377 R N 3.663 124.155 120.500 -0.012 0.000 2.370 377 R HA 0.289 4.630 4.340 0.001 0.000 0.309 377 R C 0.300 176.641 176.300 0.068 0.000 1.059 377 R CA 0.170 56.285 56.100 0.024 0.000 0.981 377 R CB -0.022 30.295 30.300 0.028 0.000 0.972 377 R HN 0.533 nan 8.270 nan 0.000 0.437 378 I N -0.892 119.742 120.570 0.108 0.000 2.994 378 I HA 0.548 4.719 4.170 0.001 0.000 0.306 378 I C -0.878 175.365 176.117 0.211 0.000 1.195 378 I CA -1.394 60.019 61.300 0.189 0.000 1.001 378 I CB 2.053 40.226 38.000 0.289 0.000 1.244 378 I HN 0.375 nan 8.210 nan 0.000 0.437 379 I N 3.535 124.247 120.570 0.237 0.000 2.441 379 I HA 0.465 4.636 4.170 0.001 0.000 0.295 379 I C -0.704 175.611 176.117 0.330 0.000 0.994 379 I CA -0.953 60.494 61.300 0.245 0.000 1.144 379 I CB 2.122 40.224 38.000 0.170 0.000 1.314 379 I HN 0.310 nan 8.210 nan 0.000 0.445 380 V N 5.965 126.117 119.914 0.397 0.000 2.326 380 V HA 0.781 4.902 4.120 0.001 0.000 0.281 380 V C -0.012 176.363 176.094 0.467 0.000 1.015 380 V CA -0.340 62.252 62.300 0.485 0.000 0.823 380 V CB 0.953 33.115 31.823 0.566 0.000 1.009 380 V HN 0.819 nan 8.190 nan 0.000 0.436 381 A N 3.562 126.524 122.820 0.237 0.000 2.479 381 A HA 1.087 5.407 4.320 0.001 0.000 0.296 381 A C 0.032 177.440 177.584 -0.293 0.000 1.121 381 A CA -0.081 51.863 52.037 -0.155 0.000 0.743 381 A CB 2.273 21.231 19.000 -0.070 0.000 1.323 381 A HN 1.393 nan 8.150 nan 0.000 0.415 382 G N -0.293 108.058 108.800 -0.749 0.000 2.340 382 G HA2 0.536 4.496 3.960 0.001 0.000 0.299 382 G HA3 0.536 4.496 3.960 0.001 0.000 0.299 382 G C -1.611 173.062 174.900 -0.378 0.000 1.291 382 G CA -0.729 44.153 45.100 -0.363 0.000 0.841 382 G HN 0.744 nan 8.290 nan 0.000 0.500 383 R N -1.028 119.338 120.500 -0.223 0.000 2.807 383 R HA 0.688 5.029 4.340 0.001 0.000 0.276 383 R C -1.314 174.907 176.300 -0.132 0.000 0.979 383 R CA -0.650 55.226 56.100 -0.374 0.000 0.928 383 R CB 2.457 32.364 30.300 -0.654 0.000 1.191 383 R HN 0.378 nan 8.270 nan 0.000 0.471 384 V N 4.560 124.419 119.914 -0.090 0.000 2.370 384 V HA 0.423 4.544 4.120 0.001 0.000 0.283 384 V C -0.023 176.030 176.094 -0.068 0.000 1.023 384 V CA -0.497 61.784 62.300 -0.031 0.000 0.857 384 V CB 1.371 33.221 31.823 0.045 0.000 0.985 384 V HN 0.593 nan 8.190 nan 0.000 0.443 385 V N 1.653 121.532 119.914 -0.059 0.000 3.158 385 V HA 0.859 4.980 4.120 0.001 0.000 0.311 385 V C -0.766 175.328 176.094 -0.000 0.000 1.181 385 V CA -0.835 61.444 62.300 -0.035 0.000 1.054 385 V CB 2.303 34.095 31.823 -0.051 0.000 1.085 385 V HN 0.776 nan 8.190 nan 0.000 0.446 386 D N 0.022 120.441 120.400 0.032 0.000 2.487 386 D HA 0.292 4.933 4.640 0.001 0.000 0.262 386 D C 0.716 177.008 176.300 -0.015 0.000 1.130 386 D CA -0.428 53.602 54.000 0.051 0.000 1.038 386 D CB 1.159 42.041 40.800 0.137 0.000 1.142 386 D HN 0.617 nan 8.370 nan 0.000 0.575 387 Q N -1.367 118.375 119.800 -0.096 0.000 2.364 387 Q HA -0.128 4.213 4.340 0.001 0.000 0.209 387 Q C 0.705 176.510 176.000 -0.324 0.000 0.977 387 Q CA 1.094 56.747 55.803 -0.250 0.000 0.885 387 Q CB -0.225 28.307 28.738 -0.343 0.000 0.941 387 Q HN 0.509 nan 8.270 nan 0.000 0.464 388 Y N -0.983 119.307 120.300 -0.016 0.000 2.466 388 Y HA 0.196 4.747 4.550 0.002 0.000 0.272 388 Y C 1.519 177.407 175.900 -0.021 0.000 1.169 388 Y CA 0.467 58.555 58.100 -0.019 0.000 1.285 388 Y CB 0.609 39.059 38.460 -0.017 0.000 1.078 388 Y HN 0.161 nan 8.280 nan 0.000 0.523 389 G N 0.637 109.484 108.800 0.079 0.000 2.143 389 G HA2 -0.323 3.638 3.960 0.001 0.000 0.249 389 G HA3 -0.323 3.638 3.960 0.001 0.000 0.249 389 G C 0.296 175.222 174.900 0.043 0.000 0.981 389 G CA 0.099 45.222 45.100 0.038 0.000 0.665 389 G HN 0.335 nan 8.290 nan 0.000 0.528 390 K N 1.071 121.516 120.400 0.074 0.000 2.276 390 K HA 0.477 4.798 4.320 0.001 0.000 0.283 390 K C -2.256 174.359 176.600 0.026 0.000 1.044 390 K CA -1.940 54.379 56.287 0.052 0.000 0.944 390 K CB 1.015 33.560 32.500 0.075 0.000 1.012 390 K HN 0.023 nan 8.250 nan 0.000 0.472 391 P HA -0.034 nan 4.420 nan 0.000 0.269 391 P C -1.135 176.169 177.300 0.008 0.000 1.209 391 P CA -0.341 62.743 63.100 -0.026 0.000 0.776 391 P CB 0.696 32.378 31.700 -0.029 0.000 0.876 392 V N 4.843 124.760 119.914 0.005 0.000 2.257 392 V HA 0.281 4.402 4.120 0.001 0.000 0.269 392 V C -1.919 174.198 176.094 0.039 0.000 1.040 392 V CA -1.763 60.561 62.300 0.041 0.000 0.813 392 V CB 0.812 32.670 31.823 0.059 0.000 1.065 392 V HN 0.564 nan 8.190 nan 0.000 0.457 393 P HA 0.282 nan 4.420 nan 0.000 0.278 393 P C -0.054 177.278 177.300 0.054 0.000 1.258 393 P CA -0.405 62.721 63.100 0.042 0.000 0.811 393 P CB 0.455 32.176 31.700 0.035 0.000 1.063 394 N N -2.688 116.043 118.700 0.052 0.000 2.716 394 N HA -0.164 4.577 4.740 0.001 0.000 0.250 394 N C -0.261 175.316 175.510 0.112 0.000 1.033 394 N CA 0.842 53.930 53.050 0.063 0.000 0.727 394 N CB -1.542 36.971 38.487 0.043 0.000 0.950 394 N HN 0.456 nan 8.380 nan 0.000 0.541 395 T N 0.080 114.705 114.554 0.118 0.000 2.918 395 T HA 0.572 4.923 4.350 0.001 0.000 0.286 395 T C -0.527 174.283 174.700 0.184 0.000 1.026 395 T CA -0.761 61.441 62.100 0.170 0.000 1.031 395 T CB 1.134 70.083 68.868 0.135 0.000 1.046 395 T HN 0.211 nan 8.240 nan 0.000 0.479 396 L N 5.208 126.583 121.223 0.254 0.000 2.290 396 L HA 0.615 4.955 4.340 0.001 0.000 0.284 396 L C -1.040 175.913 176.870 0.138 0.000 1.078 396 L CA -0.017 54.933 54.840 0.183 0.000 0.815 396 L CB 0.737 42.842 42.059 0.077 0.000 1.162 396 L HN 0.378 nan 8.230 nan 0.000 0.435 397 V N 4.820 124.818 119.914 0.139 0.000 2.448 397 V HA 0.542 4.663 4.120 0.001 0.000 0.295 397 V C -0.358 175.881 176.094 0.242 0.000 1.025 397 V CA -0.705 61.701 62.300 0.175 0.000 0.859 397 V CB 1.449 33.341 31.823 0.114 0.000 0.988 397 V HN 0.773 nan 8.190 nan 0.000 0.431 398 E N 4.635 124.920 120.200 0.142 0.000 2.266 398 E HA 0.829 5.180 4.350 0.001 0.000 0.268 398 E C -0.911 175.603 176.600 -0.143 0.000 0.879 398 E CA -0.850 55.596 56.400 0.076 0.000 0.762 398 E CB 2.545 32.311 29.700 0.110 0.000 1.199 398 E HN 0.773 nan 8.360 nan 0.000 0.422 399 M N 0.344 119.754 119.600 -0.317 0.000 2.531 399 M HA 0.763 5.244 4.480 0.001 0.000 0.286 399 M C -1.817 174.419 176.300 -0.107 0.000 1.232 399 M CA -0.716 54.227 55.300 -0.595 0.000 0.877 399 M CB 1.332 33.056 32.600 -1.460 0.000 1.726 399 M HN 0.570 nan 8.290 nan 0.000 0.463 400 W N 0.556 121.699 121.300 -0.262 0.000 3.167 400 W HA 0.857 5.518 4.660 0.002 0.000 0.324 400 W C -1.869 174.673 176.519 0.038 0.000 1.230 400 W CA -0.434 56.849 57.345 -0.104 0.000 1.184 400 W CB 0.947 30.378 29.460 -0.049 0.000 1.414 400 W HN 1.169 nan 8.180 nan 0.000 0.551 401 Q N 1.545 121.438 119.800 0.155 0.000 2.738 401 Q HA 0.762 5.102 4.340 0.001 0.000 0.301 401 Q C -1.318 174.594 176.000 -0.146 0.000 0.901 401 Q CA -1.192 54.612 55.803 0.002 0.000 0.756 401 Q CB 1.416 30.104 28.738 -0.083 0.000 1.463 401 Q HN 0.934 nan 8.270 nan 0.000 0.432 402 A N 1.055 123.484 122.820 -0.652 0.000 2.240 402 A HA 0.583 4.904 4.320 0.001 0.000 0.292 402 A C -0.177 177.253 177.584 -0.258 0.000 1.121 402 A CA -0.030 51.542 52.037 -0.774 0.000 0.851 402 A CB 0.006 18.342 19.000 -1.107 0.000 1.167 402 A HN 0.827 nan 8.150 nan 0.000 0.503 403 N N -0.931 117.633 118.700 -0.226 0.000 2.418 403 N HA 0.379 5.120 4.740 0.001 0.000 0.283 403 N C 0.858 176.161 175.510 -0.345 0.000 1.267 403 N CA 0.190 52.999 53.050 -0.402 0.000 0.975 403 N CB 0.116 38.458 38.487 -0.243 0.000 1.167 403 N HN 0.629 nan 8.380 nan 0.000 0.581 404 A N -1.335 121.259 122.820 -0.377 0.000 2.076 404 A HA 0.020 4.341 4.320 0.001 0.000 0.220 404 A C 1.747 179.256 177.584 -0.125 0.000 1.160 404 A CA 1.711 53.597 52.037 -0.252 0.000 0.653 404 A CB -1.423 17.435 19.000 -0.238 0.000 0.801 404 A HN 0.830 nan 8.150 nan 0.000 0.455 405 G N -2.601 106.156 108.800 -0.072 0.000 3.088 405 G HA2 0.388 4.349 3.960 0.001 0.000 0.217 405 G HA3 0.388 4.349 3.960 0.001 0.000 0.217 405 G C 1.066 176.073 174.900 0.178 0.000 1.159 405 G CA 0.475 45.603 45.100 0.046 0.000 0.760 405 G HN 1.590 nan 8.290 nan 0.000 0.550 406 G N -0.376 108.470 108.800 0.077 0.000 2.141 406 G HA2 -0.244 3.717 3.960 0.001 0.000 0.242 406 G HA3 -0.244 3.717 3.960 0.001 0.000 0.242 406 G C 0.319 175.254 174.900 0.058 0.000 0.982 406 G CA 0.217 45.409 45.100 0.154 0.000 0.662 406 G HN 0.680 nan 8.290 nan 0.000 0.527 407 R N 0.142 120.658 120.500 0.026 0.000 2.265 407 R HA 0.666 5.007 4.340 0.001 0.000 0.319 407 R C -0.337 175.920 176.300 -0.071 0.000 1.006 407 R CA -0.798 55.330 56.100 0.047 0.000 0.880 407 R CB 0.115 30.458 30.300 0.071 0.000 1.077 407 R HN 0.181 nan 8.270 nan 0.000 0.454 408 Y N 2.244 122.516 120.300 -0.046 0.000 2.335 408 Y HA 0.344 4.895 4.550 0.001 0.000 0.323 408 Y C 0.862 176.774 175.900 0.019 0.000 1.224 408 Y CA -0.415 57.675 58.100 -0.017 0.000 1.241 408 Y CB 1.174 39.598 38.460 -0.060 0.000 1.235 408 Y HN 0.407 nan 8.280 nan 0.000 0.492 409 R N 3.335 123.942 120.500 0.179 0.000 3.235 409 R HA 0.141 4.482 4.340 0.001 0.000 0.232 409 R C -1.386 174.984 176.300 0.117 0.000 1.475 409 R CA 0.027 56.167 56.100 0.067 0.000 1.405 409 R CB -0.520 29.718 30.300 -0.103 0.000 1.266 409 R HN 0.669 nan 8.270 nan 0.000 0.650 410 H N 2.538 121.626 119.070 0.031 0.000 3.029 410 H HA 0.083 4.640 4.556 0.002 0.000 0.358 410 H C 0.110 175.435 175.328 -0.005 0.000 1.129 410 H CA -0.704 55.338 56.048 -0.010 0.000 1.230 410 H CB 1.572 31.305 29.762 -0.049 0.000 1.827 410 H HN 0.427 nan 8.280 nan 0.000 0.530 411 K N 2.880 123.349 120.400 0.116 0.000 2.127 411 K HA -0.190 4.131 4.320 0.001 0.000 0.208 411 K C 0.421 177.147 176.600 0.211 0.000 1.047 411 K CA 2.012 58.374 56.287 0.125 0.000 0.927 411 K CB -0.129 32.373 32.500 0.003 0.000 0.716 411 K HN 0.503 nan 8.250 nan 0.000 0.450 412 N N 1.049 119.983 118.700 0.391 0.000 2.515 412 N HA -0.065 4.676 4.740 0.001 0.000 0.185 412 N C -0.382 175.143 175.510 0.025 0.000 1.109 412 N CA 0.000 53.121 53.050 0.118 0.000 0.903 412 N CB 0.085 38.584 38.487 0.020 0.000 0.969 412 N HN 0.223 nan 8.380 nan 0.000 0.450 413 D N 0.851 121.286 120.400 0.058 0.000 2.380 413 D HA 0.119 4.760 4.640 0.001 0.000 0.230 413 D C -0.051 176.305 176.300 0.092 0.000 1.154 413 D CA -0.347 53.685 54.000 0.052 0.000 0.859 413 D CB 0.498 41.342 40.800 0.073 0.000 1.045 413 D HN -0.130 nan 8.370 nan 0.000 0.495 414 R N 3.414 123.971 120.500 0.095 0.000 2.696 414 R HA 0.105 4.446 4.340 0.001 0.000 0.355 414 R C -0.393 175.990 176.300 0.137 0.000 1.138 414 R CA -0.740 55.416 56.100 0.092 0.000 1.059 414 R CB -1.195 29.144 30.300 0.066 0.000 1.380 414 R HN 0.439 nan 8.270 nan 0.000 0.578 415 Y N 1.993 122.312 120.300 0.031 0.000 2.411 415 Y HA -0.005 4.546 4.550 0.002 0.000 0.333 415 Y C 1.675 177.599 175.900 0.040 0.000 1.186 415 Y CA -0.812 57.311 58.100 0.038 0.000 1.381 415 Y CB 0.896 39.386 38.460 0.050 0.000 1.273 415 Y HN 0.152 nan 8.280 nan 0.000 0.546 416 L N 3.692 124.647 121.223 -0.446 0.000 2.353 416 L HA 0.153 4.494 4.340 0.001 0.000 0.220 416 L C 0.687 177.251 176.870 -0.509 0.000 1.133 416 L CA 1.066 55.660 54.840 -0.411 0.000 0.798 416 L CB -0.994 40.935 42.059 -0.216 0.000 0.922 416 L HN 0.688 nan 8.230 nan 0.000 0.445 417 A N 2.153 124.436 122.820 -0.895 0.000 2.477 417 A HA 0.449 4.770 4.320 0.001 0.000 0.246 417 A C -2.127 175.346 177.584 -0.185 0.000 1.078 417 A CA -1.105 50.682 52.037 -0.416 0.000 0.770 417 A CB -0.581 18.255 19.000 -0.272 0.000 1.011 417 A HN 0.281 nan 8.150 nan 0.000 0.494 418 P HA 0.224 nan 4.420 nan 0.000 0.272 418 P C -0.315 176.973 177.300 -0.019 0.000 1.230 418 P CA -0.106 62.965 63.100 -0.050 0.000 0.788 418 P CB 0.500 32.179 31.700 -0.035 0.000 0.949 419 L N 1.235 122.460 121.223 0.004 0.000 2.466 419 L HA 0.244 4.585 4.340 0.001 0.000 0.257 419 L C 0.942 177.831 176.870 0.031 0.000 1.189 419 L CA -0.028 54.827 54.840 0.025 0.000 0.813 419 L CB 0.196 42.277 42.059 0.037 0.000 1.118 419 L HN 0.363 nan 8.230 nan 0.000 0.471 420 D N 2.214 122.645 120.400 0.051 0.000 2.414 420 D HA 0.214 4.855 4.640 0.001 0.000 0.232 420 D C -1.727 174.651 176.300 0.130 0.000 1.070 420 D CA -2.142 51.901 54.000 0.072 0.000 0.839 420 D CB 1.783 42.615 40.800 0.052 0.000 1.079 420 D HN 0.142 nan 8.370 nan 0.000 0.521 421 P HA -0.113 nan 4.420 nan 0.000 0.219 421 P C 0.146 177.631 177.300 0.308 0.000 1.146 421 P CA 0.975 64.197 63.100 0.204 0.000 0.808 421 P CB 0.308 32.084 31.700 0.126 0.000 0.779 422 N N -2.121 116.734 118.700 0.257 0.000 2.270 422 N HA 0.128 4.869 4.740 0.001 0.000 0.198 422 N C -0.425 175.316 175.510 0.385 0.000 1.117 422 N CA -0.243 52.990 53.050 0.304 0.000 0.845 422 N CB -0.053 38.541 38.487 0.179 0.000 0.980 422 N HN 0.080 nan 8.380 nan 0.000 0.486 423 F N -0.394 119.595 119.950 0.065 0.000 2.529 423 F HA 0.566 5.094 4.527 0.001 0.000 0.320 423 F C 0.946 176.309 175.800 -0.728 0.000 1.118 423 F CA -0.949 56.950 58.000 -0.168 0.000 0.915 423 F CB 1.437 40.360 39.000 -0.129 0.000 1.161 423 F HN -0.111 nan 8.300 nan 0.000 0.445 424 G N 1.885 109.829 108.800 -1.427 0.000 2.688 424 G HA2 0.373 4.333 3.960 0.001 0.000 0.214 424 G HA3 0.373 4.333 3.960 0.001 0.000 0.214 424 G C 0.925 175.205 174.900 -1.033 0.000 1.211 424 G CA 0.271 44.512 45.100 -1.432 0.000 0.853 424 G HN 1.697 nan 8.290 nan 0.000 0.591 425 G N -1.489 106.563 108.800 -1.247 0.000 2.135 425 G HA2 -0.002 3.959 3.960 0.001 0.000 0.183 425 G HA3 -0.002 3.959 3.960 0.001 0.000 0.183 425 G C -0.225 174.537 174.900 -0.229 0.000 1.004 425 G CA 0.013 44.704 45.100 -0.682 0.000 0.677 425 G HN 1.105 nan 8.290 nan 0.000 0.512 426 V N -0.559 119.218 119.914 -0.227 0.000 2.789 426 V HA 0.989 5.110 4.120 0.001 0.000 0.311 426 V C 0.555 176.607 176.094 -0.070 0.000 1.073 426 V CA -0.083 62.170 62.300 -0.079 0.000 0.921 426 V CB 1.902 33.704 31.823 -0.035 0.000 1.009 426 V HN 1.253 nan 8.190 nan 0.000 0.426 427 G N 3.054 111.811 108.800 -0.073 0.000 2.704 427 G HA2 0.844 4.805 3.960 0.001 0.000 0.293 427 G HA3 0.844 4.805 3.960 0.001 0.000 0.293 427 G C -1.453 173.541 174.900 0.156 0.000 1.421 427 G CA -0.957 44.170 45.100 0.045 0.000 0.870 427 G HN 0.923 nan 8.290 nan 0.000 0.492 428 R N -1.679 119.124 120.500 0.506 0.000 2.680 428 R HA 0.805 5.146 4.340 0.001 0.000 0.269 428 R C -1.590 174.958 176.300 0.413 0.000 1.026 428 R CA -0.900 55.487 56.100 0.479 0.000 0.889 428 R CB 1.521 32.032 30.300 0.352 0.000 1.241 428 R HN 1.012 nan 8.270 nan 0.000 0.463 429 C N 2.285 121.673 119.300 0.147 0.000 3.006 429 C HA 0.551 5.012 4.460 0.001 0.000 0.359 429 C C -1.469 173.366 174.990 -0.260 0.000 1.103 429 C CA -0.719 58.138 59.018 -0.269 0.000 1.286 429 C CB 1.547 28.965 27.740 -0.536 0.000 1.694 429 C HN 0.910 nan 8.230 nan 0.000 0.511 430 L N 5.374 126.299 121.223 -0.496 0.000 2.292 430 L HA 0.646 4.987 4.340 0.001 0.000 0.284 430 L C 1.049 177.851 176.870 -0.114 0.000 1.065 430 L CA 0.688 55.387 54.840 -0.234 0.000 0.806 430 L CB 1.785 43.645 42.059 -0.332 0.000 1.175 430 L HN 0.942 nan 8.230 nan 0.000 0.431 431 T N 0.382 114.941 114.554 0.009 0.000 2.900 431 T HA 0.285 4.636 4.350 0.001 0.000 0.307 431 T C 0.044 174.759 174.700 0.025 0.000 1.065 431 T CA -0.552 61.579 62.100 0.050 0.000 1.105 431 T CB 0.491 69.414 68.868 0.091 0.000 0.979 431 T HN 0.694 nan 8.240 nan 0.000 0.544 432 D N 1.010 121.439 120.400 0.048 0.000 2.440 432 D HA 0.224 4.865 4.640 0.001 0.000 0.269 432 D C 1.384 177.719 176.300 0.058 0.000 1.249 432 D CA -0.742 53.284 54.000 0.042 0.000 1.055 432 D CB -0.221 40.609 40.800 0.051 0.000 1.104 432 D HN 0.389 nan 8.370 nan 0.000 0.561 433 S N -1.167 114.565 115.700 0.054 0.000 2.420 433 S HA -0.156 4.315 4.470 0.001 0.000 0.237 433 S C 0.952 175.593 174.600 0.068 0.000 1.023 433 S CA 1.241 59.472 58.200 0.051 0.000 0.991 433 S CB -0.316 62.909 63.200 0.042 0.000 0.792 433 S HN 0.508 nan 8.310 nan 0.000 0.488 434 D N -0.072 120.402 120.400 0.123 0.000 2.340 434 D HA 0.240 4.881 4.640 0.001 0.000 0.217 434 D C 1.233 177.523 176.300 -0.016 0.000 1.081 434 D CA 0.463 54.554 54.000 0.151 0.000 0.842 434 D CB 0.400 41.424 40.800 0.375 0.000 0.934 434 D HN 0.482 nan 8.370 nan 0.000 0.511 435 G N 1.070 109.855 108.800 -0.025 0.000 2.143 435 G HA2 -0.300 3.661 3.960 0.001 0.000 0.248 435 G HA3 -0.300 3.661 3.960 0.001 0.000 0.248 435 G C -0.084 174.687 174.900 -0.214 0.000 0.991 435 G CA -0.060 44.971 45.100 -0.115 0.000 0.689 435 G HN 0.302 nan 8.290 nan 0.000 0.522 436 Y N -0.007 120.302 120.300 0.015 0.000 2.310 436 Y HA 0.608 5.158 4.550 0.001 0.000 0.326 436 Y C 0.600 176.499 175.900 -0.001 0.000 1.151 436 Y CA -0.429 57.648 58.100 -0.038 0.000 1.195 436 Y CB 0.885 39.295 38.460 -0.083 0.000 1.210 436 Y HN 0.432 nan 8.280 nan 0.000 0.483 437 Y N -0.649 119.718 120.300 0.111 0.000 2.609 437 Y HA 0.850 5.401 4.550 0.001 0.000 0.342 437 Y C -0.961 174.929 175.900 -0.017 0.000 1.058 437 Y CA -1.556 56.525 58.100 -0.032 0.000 1.055 437 Y CB 1.705 40.139 38.460 -0.043 0.000 1.292 437 Y HN 0.484 nan 8.280 nan 0.000 0.476 438 S N 1.200 116.883 115.700 -0.029 0.000 2.547 438 S HA 0.825 5.296 4.470 0.001 0.000 0.270 438 S C -1.956 172.596 174.600 -0.080 0.000 1.150 438 S CA -0.730 57.475 58.200 0.009 0.000 0.850 438 S CB 1.347 64.559 63.200 0.020 0.000 1.118 438 S HN 0.637 nan 8.310 nan 0.000 0.461 439 F N 0.527 120.702 119.950 0.375 0.000 2.599 439 F HA 0.688 5.216 4.527 0.001 0.000 0.311 439 F C 0.202 176.121 175.800 0.198 0.000 1.076 439 F CA -0.740 57.430 58.000 0.284 0.000 0.937 439 F CB 2.211 41.368 39.000 0.262 0.000 1.282 439 F HN 0.716 nan 8.300 nan 0.000 0.460 440 R N 1.345 122.039 120.500 0.323 0.000 2.480 440 R HA 0.723 5.064 4.340 0.001 0.000 0.306 440 R C -1.035 175.386 176.300 0.202 0.000 0.958 440 R CA 0.009 56.233 56.100 0.206 0.000 0.861 440 R CB 1.957 32.325 30.300 0.113 0.000 1.171 440 R HN 0.907 nan 8.270 nan 0.000 0.445 441 T N 3.044 117.716 114.554 0.197 0.000 2.612 441 T HA 0.524 4.875 4.350 0.001 0.000 0.296 441 T C -1.308 173.458 174.700 0.111 0.000 1.148 441 T CA -0.645 61.575 62.100 0.199 0.000 1.077 441 T CB 0.796 69.787 68.868 0.205 0.000 1.591 441 T HN 0.566 nan 8.240 nan 0.000 0.479 442 I N -0.141 120.443 120.570 0.023 0.000 2.603 442 I HA 0.703 4.874 4.170 0.001 0.000 0.300 442 I C -0.379 175.620 176.117 -0.198 0.000 1.017 442 I CA -1.105 60.107 61.300 -0.146 0.000 1.098 442 I CB 1.688 39.493 38.000 -0.325 0.000 1.279 442 I HN 0.521 nan 8.210 nan 0.000 0.437 443 K N 6.047 126.304 120.400 -0.238 0.000 2.383 443 K HA 0.357 4.678 4.320 0.001 0.000 0.286 443 K C -2.275 174.092 176.600 -0.388 0.000 1.051 443 K CA -1.391 54.652 56.287 -0.407 0.000 0.974 443 K CB 0.513 32.684 32.500 -0.547 0.000 0.968 443 K HN 0.463 nan 8.250 nan 0.000 0.475 444 P HA 0.098 nan 4.420 nan 0.000 0.272 444 P C -0.355 176.800 177.300 -0.242 0.000 1.230 444 P CA -0.402 62.525 63.100 -0.289 0.000 0.788 444 P CB 0.928 32.477 31.700 -0.251 0.000 0.949 445 G N 0.989 109.705 108.800 -0.141 0.000 2.434 445 G HA2 0.561 4.522 3.960 0.001 0.000 0.330 445 G HA3 0.561 4.522 3.960 0.001 0.000 0.330 445 G C -2.622 172.328 174.900 0.083 0.000 1.155 445 G CA -1.643 43.435 45.100 -0.037 0.000 0.917 445 G HN 0.328 nan 8.290 nan 0.000 0.493 446 P HA 0.246 nan 4.420 nan 0.000 0.271 446 P C -1.356 176.149 177.300 0.341 0.000 1.244 446 P CA 0.051 63.255 63.100 0.174 0.000 0.793 446 P CB 0.466 32.273 31.700 0.178 0.000 0.984 447 Y N -3.625 116.837 120.300 0.270 0.000 2.521 447 Y HA 0.593 5.144 4.550 0.002 0.000 0.332 447 Y C -3.178 172.594 175.900 -0.213 0.000 1.121 447 Y CA -3.186 54.897 58.100 -0.027 0.000 1.037 447 Y CB 0.570 38.936 38.460 -0.156 0.000 1.330 447 Y HN 0.165 nan 8.280 nan 0.000 0.452 448 P HA 0.174 nan 4.420 nan 0.000 0.275 448 P C -1.063 176.137 177.300 -0.166 0.000 1.228 448 P CA 0.331 62.827 63.100 -1.006 0.000 0.786 448 P CB 0.980 31.749 31.700 -1.552 0.000 0.927 449 W N 1.986 123.071 121.300 -0.359 0.000 3.083 449 W HA 0.433 5.094 4.660 0.001 0.000 0.333 449 W C -0.991 175.458 176.519 -0.117 0.000 1.217 449 W CA -1.349 55.924 57.345 -0.120 0.000 1.170 449 W CB 0.537 30.005 29.460 0.013 0.000 1.437 449 W HN 0.217 nan 8.180 nan 0.000 0.557 450 R N 2.858 123.270 120.500 -0.147 0.000 2.893 450 R HA 0.091 4.431 4.340 0.001 0.000 0.243 450 R C -0.047 175.999 176.300 -0.424 0.000 1.481 450 R CA 0.125 56.067 56.100 -0.264 0.000 1.250 450 R CB -0.007 30.233 30.300 -0.101 0.000 1.213 450 R HN 0.527 nan 8.270 nan 0.000 0.609 451 N N 0.723 118.960 118.700 -0.772 0.000 2.871 451 N HA 0.134 4.875 4.740 0.001 0.000 0.204 451 N C 0.637 175.892 175.510 -0.425 0.000 1.233 451 N CA 0.283 52.880 53.050 -0.756 0.000 1.124 451 N CB 0.200 37.789 38.487 -1.496 0.000 1.414 451 N HN 0.339 nan 8.380 nan 0.000 0.511 452 G N -0.429 108.119 108.800 -0.420 0.000 2.588 452 G HA2 0.310 4.271 3.960 0.001 0.000 0.281 452 G HA3 0.310 4.271 3.960 0.001 0.000 0.281 452 G C -1.800 172.966 174.900 -0.223 0.000 1.236 452 G CA -0.758 44.207 45.100 -0.225 0.000 0.969 452 G HN 0.317 nan 8.290 nan 0.000 0.504 453 P HA -0.030 nan 4.420 nan 0.000 0.222 453 P C 0.526 177.777 177.300 -0.081 0.000 1.147 453 P CA 1.081 64.123 63.100 -0.098 0.000 0.790 453 P CB 0.344 32.013 31.700 -0.051 0.000 0.780 454 N N -0.391 118.272 118.700 -0.061 0.000 2.664 454 N HA 0.075 4.816 4.740 0.001 0.000 0.287 454 N C -1.457 174.099 175.510 0.078 0.000 1.869 454 N CA -0.197 52.880 53.050 0.044 0.000 0.832 454 N CB -0.249 38.319 38.487 0.136 0.000 1.293 454 N HN -0.263 nan 8.380 nan 0.000 0.498 455 D N 0.317 120.625 120.400 -0.153 0.000 2.225 455 D HA 0.326 4.967 4.640 0.001 0.000 0.248 455 D C -0.638 175.612 176.300 -0.084 0.000 1.096 455 D CA 0.277 54.203 54.000 -0.123 0.000 0.863 455 D CB 0.638 41.151 40.800 -0.478 0.000 1.156 455 D HN 0.235 nan 8.370 nan 0.000 0.450 456 W N 2.166 123.562 121.300 0.160 0.000 2.715 456 W HA 0.307 4.967 4.660 0.002 0.000 0.331 456 W C 0.127 176.676 176.519 0.049 0.000 1.031 456 W CA -0.902 56.519 57.345 0.126 0.000 1.237 456 W CB 1.074 30.543 29.460 0.015 0.000 1.378 456 W HN -0.104 nan 8.180 nan 0.000 0.454 457 R N 2.950 123.435 120.500 -0.025 0.000 2.491 457 R HA 0.257 4.598 4.340 0.001 0.000 0.283 457 R C -2.249 174.018 176.300 -0.054 0.000 1.072 457 R CA -2.386 53.533 56.100 -0.302 0.000 1.048 457 R CB -0.265 29.584 30.300 -0.751 0.000 0.983 457 R HN 0.108 nan 8.270 nan 0.000 0.450 458 P HA 0.019 nan 4.420 nan 0.000 0.269 458 P C -0.631 176.826 177.300 0.262 0.000 1.215 458 P CA -0.099 63.054 63.100 0.088 0.000 0.780 458 P CB 0.537 32.248 31.700 0.019 0.000 0.898 459 A N 2.946 125.886 122.820 0.199 0.000 2.540 459 A HA 0.307 4.628 4.320 0.001 0.000 0.239 459 A C 0.280 178.085 177.584 0.367 0.000 1.061 459 A CA 0.678 52.815 52.037 0.166 0.000 0.758 459 A CB -0.701 18.287 19.000 -0.019 0.000 0.991 459 A HN 0.786 nan 8.150 nan 0.000 0.502 460 H N -0.310 118.831 119.070 0.118 0.000 3.037 460 H HA 0.575 5.131 4.556 0.001 0.000 0.336 460 H C -1.925 173.289 175.328 -0.191 0.000 1.323 460 H CA -1.149 54.813 56.048 -0.143 0.000 1.159 460 H CB 0.715 30.195 29.762 -0.469 0.000 1.882 460 H HN 0.465 nan 8.280 nan 0.000 0.535 461 I N 2.522 122.895 120.570 -0.328 0.000 2.433 461 I HA 0.189 4.360 4.170 0.001 0.000 0.292 461 I C 0.109 175.967 176.117 -0.432 0.000 1.001 461 I CA -0.704 60.401 61.300 -0.325 0.000 1.119 461 I CB 1.626 39.535 38.000 -0.152 0.000 1.289 461 I HN 0.451 nan 8.210 nan 0.000 0.438 462 H N 5.672 124.351 119.070 -0.650 0.000 2.683 462 H HA 0.331 4.888 4.556 0.002 0.000 0.339 462 H C -1.099 173.710 175.328 -0.864 0.000 1.081 462 H CA 0.435 55.901 56.048 -0.971 0.000 1.432 462 H CB 1.230 29.636 29.762 -2.261 0.000 1.462 462 H HN 0.294 nan 8.280 nan 0.000 0.557 463 F N -0.233 119.433 119.950 -0.474 0.000 2.577 463 F HA 0.479 5.007 4.527 0.002 0.000 0.318 463 F C 0.491 176.297 175.800 0.011 0.000 1.065 463 F CA -0.598 57.288 58.000 -0.190 0.000 0.929 463 F CB 2.493 41.453 39.000 -0.066 0.000 1.237 463 F HN 0.558 nan 8.300 nan 0.000 0.468 464 G N 2.425 111.388 108.800 0.272 0.000 2.707 464 G HA2 0.677 4.638 3.960 0.001 0.000 0.299 464 G HA3 0.677 4.638 3.960 0.001 0.000 0.299 464 G C -2.033 172.997 174.900 0.217 0.000 1.442 464 G CA -0.507 44.754 45.100 0.268 0.000 1.009 464 G HN 0.376 nan 8.290 nan 0.000 0.515 465 I N 1.817 122.498 120.570 0.186 0.000 2.447 465 I HA 0.277 4.448 4.170 0.001 0.000 0.287 465 I C 1.277 177.476 176.117 0.136 0.000 1.023 465 I CA -0.659 60.735 61.300 0.156 0.000 1.083 465 I CB 1.988 40.071 38.000 0.139 0.000 1.245 465 I HN 0.561 nan 8.210 nan 0.000 0.434 466 S N 4.399 120.193 115.700 0.157 0.000 2.335 466 S HA 0.324 4.795 4.470 0.001 0.000 0.216 466 S C 1.155 175.834 174.600 0.132 0.000 1.032 466 S CA 0.598 58.912 58.200 0.190 0.000 1.000 466 S CB -0.782 62.634 63.200 0.360 0.000 0.928 466 S HN 1.550 nan 8.310 nan 0.000 0.434 467 G N 1.554 110.434 108.800 0.132 0.000 2.760 467 G HA2 -0.114 3.847 3.960 0.001 0.000 0.246 467 G HA3 -0.114 3.847 3.960 0.001 0.000 0.246 467 G C -2.119 172.829 174.900 0.080 0.000 1.359 467 G CA -0.247 44.906 45.100 0.089 0.000 0.861 467 G HN 0.402 nan 8.290 nan 0.000 0.541 468 P HA 0.150 nan 4.420 nan 0.000 0.236 468 P C 0.763 178.086 177.300 0.038 0.000 1.177 468 P CA 1.753 64.914 63.100 0.101 0.000 0.773 468 P CB 0.163 32.000 31.700 0.227 0.000 0.878 469 S N -1.123 114.511 115.700 -0.110 0.000 2.625 469 S HA 0.379 4.850 4.470 0.001 0.000 0.271 469 S C 0.866 175.362 174.600 -0.172 0.000 1.161 469 S CA -0.729 57.364 58.200 -0.178 0.000 0.820 469 S CB 0.421 63.380 63.200 -0.402 0.000 1.137 469 S HN -0.057 nan 8.310 nan 0.000 0.470 470 I N -0.928 119.570 120.570 -0.120 0.000 2.676 470 I HA 0.237 4.408 4.170 0.001 0.000 0.259 470 I C 2.214 178.256 176.117 -0.125 0.000 1.194 470 I CA 1.123 62.378 61.300 -0.074 0.000 1.473 470 I CB -0.670 37.311 38.000 -0.031 0.000 1.096 470 I HN 0.675 nan 8.210 nan 0.000 0.443 471 A N 1.696 124.375 122.820 -0.234 0.000 2.015 471 A HA -0.129 4.192 4.320 0.001 0.000 0.219 471 A C 2.429 179.845 177.584 -0.279 0.000 1.163 471 A CA 2.073 53.952 52.037 -0.263 0.000 0.646 471 A CB -1.139 17.652 19.000 -0.348 0.000 0.806 471 A HN 0.640 nan 8.150 nan 0.000 0.448 472 T N -2.227 112.122 114.554 -0.341 0.000 3.057 472 T HA 0.119 4.469 4.350 0.001 0.000 0.254 472 T C 0.879 175.544 174.700 -0.058 0.000 1.094 472 T CA 0.472 62.454 62.100 -0.197 0.000 1.088 472 T CB -0.416 68.334 68.868 -0.198 0.000 0.934 472 T HN 0.428 nan 8.240 nan 0.000 0.497 473 K N 1.443 121.817 120.400 -0.044 0.000 2.524 473 K HA 0.278 4.599 4.320 0.001 0.000 0.279 473 K C -0.783 175.840 176.600 0.039 0.000 0.993 473 K CA -0.238 56.065 56.287 0.026 0.000 1.030 473 K CB 0.086 32.612 32.500 0.045 0.000 0.891 473 K HN 0.322 nan 8.250 nan 0.000 0.488 474 L N 4.857 126.128 121.223 0.080 0.000 2.472 474 L HA 0.551 4.892 4.340 0.001 0.000 0.260 474 L C -1.676 175.279 176.870 0.143 0.000 0.963 474 L CA -0.530 54.370 54.840 0.101 0.000 0.829 474 L CB 1.795 43.924 42.059 0.117 0.000 1.348 474 L HN 0.797 nan 8.230 nan 0.000 0.408 475 I N 3.277 123.936 120.570 0.150 0.000 2.406 475 I HA 0.620 4.791 4.170 0.001 0.000 0.290 475 I C -0.204 176.012 176.117 0.164 0.000 0.999 475 I CA -0.181 61.234 61.300 0.193 0.000 1.124 475 I CB 2.079 40.222 38.000 0.239 0.000 1.289 475 I HN 0.683 nan 8.210 nan 0.000 0.441 476 T N 4.564 119.208 114.554 0.150 0.000 2.647 476 T HA 0.522 4.873 4.350 0.001 0.000 0.295 476 T C -1.732 172.937 174.700 -0.052 0.000 1.126 476 T CA -0.470 61.676 62.100 0.078 0.000 1.040 476 T CB 1.853 70.788 68.868 0.112 0.000 1.472 476 T HN 0.602 nan 8.240 nan 0.000 0.500 477 Q N 0.849 120.519 119.800 -0.216 0.000 2.359 477 Q HA 0.598 4.939 4.340 0.001 0.000 0.274 477 Q C -1.465 174.046 176.000 -0.814 0.000 1.074 477 Q CA -0.724 54.738 55.803 -0.568 0.000 0.810 477 Q CB 3.031 31.269 28.738 -0.833 0.000 1.342 477 Q HN 0.606 nan 8.270 nan 0.000 0.427 478 L N 2.281 122.906 121.223 -0.995 0.000 2.295 478 L HA 0.544 4.885 4.340 0.001 0.000 0.285 478 L C -1.643 174.522 176.870 -1.175 0.000 1.035 478 L CA -0.488 53.579 54.840 -1.288 0.000 0.806 478 L CB 0.553 41.744 42.059 -1.447 0.000 1.214 478 L HN 0.606 nan 8.230 nan 0.000 0.426 479 Y N 3.410 123.375 120.300 -0.558 0.000 2.567 479 Y HA 0.519 5.070 4.550 0.002 0.000 0.333 479 Y C -0.661 174.925 175.900 -0.523 0.000 1.106 479 Y CA -0.637 57.242 58.100 -0.369 0.000 1.157 479 Y CB 1.373 39.726 38.460 -0.178 0.000 1.277 479 Y HN 0.341 nan 8.280 nan 0.000 0.490 480 F N 0.370 120.316 119.950 -0.006 0.000 2.415 480 F HA 0.262 4.789 4.527 0.001 0.000 0.348 480 F C 0.481 176.305 175.800 0.040 0.000 1.119 480 F CA -1.188 56.760 58.000 -0.088 0.000 1.069 480 F CB 1.063 39.904 39.000 -0.265 0.000 1.124 480 F HN 0.451 nan 8.300 nan 0.000 0.472 481 E N 1.934 122.300 120.200 0.276 0.000 2.765 481 E HA 0.166 4.517 4.350 0.001 0.000 0.256 481 E C 1.226 177.937 176.600 0.185 0.000 0.935 481 E CA 1.211 57.743 56.400 0.220 0.000 0.954 481 E CB 0.140 30.002 29.700 0.269 0.000 0.908 481 E HN 0.950 nan 8.360 nan 0.000 0.500 482 G N 4.109 112.976 108.800 0.111 0.000 2.179 482 G HA2 -0.301 3.660 3.960 0.001 0.000 0.260 482 G HA3 -0.301 3.660 3.960 0.001 0.000 0.260 482 G C 0.091 175.023 174.900 0.054 0.000 0.977 482 G CA 0.188 45.332 45.100 0.073 0.000 0.641 482 G HN 0.728 nan 8.290 nan 0.000 0.533 483 D N 1.551 121.993 120.400 0.070 0.000 2.412 483 D HA 0.228 4.869 4.640 0.001 0.000 0.257 483 D C 0.046 176.344 176.300 -0.002 0.000 1.217 483 D CA -0.997 53.026 54.000 0.039 0.000 0.897 483 D CB 1.204 42.048 40.800 0.074 0.000 1.132 483 D HN 0.235 nan 8.370 nan 0.000 0.493 484 P HA -0.100 nan 4.420 nan 0.000 0.225 484 P C 1.640 178.913 177.300 -0.046 0.000 1.148 484 P CA 0.564 63.644 63.100 -0.034 0.000 0.779 484 P CB 0.338 32.015 31.700 -0.039 0.000 0.780 485 L N -1.227 119.968 121.223 -0.045 0.000 2.240 485 L HA -0.042 4.299 4.340 0.001 0.000 0.211 485 L C 2.574 179.392 176.870 -0.087 0.000 1.106 485 L CA 0.492 55.305 54.840 -0.046 0.000 0.793 485 L CB -0.641 41.407 42.059 -0.018 0.000 0.927 485 L HN -0.143 nan 8.230 nan 0.000 0.446 486 I N 0.896 121.394 120.570 -0.121 0.000 2.087 486 I HA -0.281 3.890 4.170 0.001 0.000 0.240 486 I C -0.273 175.723 176.117 -0.202 0.000 1.054 486 I CA 1.834 62.998 61.300 -0.228 0.000 1.311 486 I CB -1.588 36.277 38.000 -0.226 0.000 1.024 486 I HN 0.246 nan 8.210 nan 0.000 0.402 487 P HA -0.139 nan 4.420 nan 0.000 0.228 487 P C 1.406 178.658 177.300 -0.079 0.000 1.151 487 P CA 1.614 64.654 63.100 -0.100 0.000 0.770 487 P CB -0.018 31.641 31.700 -0.068 0.000 0.786 488 M N -1.615 117.944 119.600 -0.068 0.000 2.441 488 M HA 0.082 4.563 4.480 0.001 0.000 0.244 488 M C 0.966 177.258 176.300 -0.014 0.000 1.122 488 M CA -0.052 55.231 55.300 -0.029 0.000 1.041 488 M CB 0.078 32.675 32.600 -0.004 0.000 1.438 488 M HN -0.106 nan 8.290 nan 0.000 0.484 489 C N 2.701 121.965 119.300 -0.059 0.000 2.482 489 C HA 0.212 4.673 4.460 0.001 0.000 0.378 489 C C -1.138 173.828 174.990 -0.041 0.000 1.284 489 C CA -1.528 57.464 59.018 -0.045 0.000 1.826 489 C CB 0.385 28.028 27.740 -0.161 0.000 2.473 489 C HN 0.264 nan 8.230 nan 0.000 0.562 490 P HA -0.076 nan 4.420 nan 0.000 0.218 490 P C 1.433 178.724 177.300 -0.016 0.000 1.149 490 P CA 1.461 64.608 63.100 0.079 0.000 0.817 490 P CB 0.084 31.905 31.700 0.202 0.000 0.785 491 I N -1.277 119.192 120.570 -0.168 0.000 2.163 491 I HA -0.207 3.963 4.170 0.001 0.000 0.240 491 I C 2.192 178.174 176.117 -0.224 0.000 1.081 491 I CA 1.325 62.395 61.300 -0.382 0.000 1.353 491 I CB -0.784 36.814 38.000 -0.670 0.000 1.054 491 I HN -0.183 nan 8.210 nan 0.000 0.407 492 V N 0.928 120.693 119.914 -0.248 0.000 2.255 492 V HA -0.319 3.802 4.120 0.001 0.000 0.247 492 V C 2.233 178.228 176.094 -0.164 0.000 1.051 492 V CA 1.898 64.041 62.300 -0.261 0.000 1.018 492 V CB -0.708 30.858 31.823 -0.429 0.000 0.641 492 V HN 0.384 nan 8.190 nan 0.000 0.445 493 K N 0.853 121.176 120.400 -0.128 0.000 2.520 493 K HA -0.133 4.188 4.320 0.001 0.000 0.197 493 K C 2.156 178.729 176.600 -0.045 0.000 1.043 493 K CA 1.297 57.537 56.287 -0.078 0.000 0.944 493 K CB -0.300 32.170 32.500 -0.049 0.000 0.770 493 K HN 0.704 nan 8.250 nan 0.000 0.480 494 S N 0.663 116.342 115.700 -0.035 0.000 2.447 494 S HA -0.076 4.395 4.470 0.001 0.000 0.233 494 S C 0.917 175.508 174.600 -0.015 0.000 1.006 494 S CA 0.411 58.620 58.200 0.015 0.000 0.957 494 S CB -0.338 62.896 63.200 0.056 0.000 0.773 494 S HN 0.162 nan 8.310 nan 0.000 0.507 495 I N 2.127 122.657 120.570 -0.068 0.000 2.379 495 I HA 0.246 4.417 4.170 0.001 0.000 0.290 495 I C 1.502 177.546 176.117 -0.122 0.000 1.063 495 I CA -0.245 60.980 61.300 -0.125 0.000 1.351 495 I CB 1.081 38.962 38.000 -0.198 0.000 1.410 495 I HN 0.245 nan 8.210 nan 0.000 0.505 496 A N 5.663 128.423 122.820 -0.101 0.000 1.930 496 A HA -0.157 4.163 4.320 0.001 0.000 0.217 496 A C 1.132 178.659 177.584 -0.095 0.000 1.175 496 A CA 0.975 52.968 52.037 -0.072 0.000 0.627 496 A CB -0.379 18.603 19.000 -0.030 0.000 0.815 496 A HN 0.821 nan 8.150 nan 0.000 0.443 497 N N -0.224 118.382 118.700 -0.157 0.000 2.422 497 N HA 0.296 5.037 4.740 0.001 0.000 0.266 497 N C -2.185 173.196 175.510 -0.215 0.000 1.007 497 N CA -1.809 51.144 53.050 -0.162 0.000 0.941 497 N CB 1.466 39.855 38.487 -0.164 0.000 1.115 497 N HN -0.108 nan 8.380 nan 0.000 0.492 498 P HA -0.137 nan 4.420 nan 0.000 0.218 498 P C 0.273 177.506 177.300 -0.111 0.000 1.148 498 P CA 1.213 64.249 63.100 -0.108 0.000 0.822 498 P CB 0.274 31.939 31.700 -0.057 0.000 0.784 499 E N -0.551 119.597 120.200 -0.087 0.000 2.150 499 E HA -0.113 4.238 4.350 0.001 0.000 0.193 499 E C 2.089 178.616 176.600 -0.122 0.000 0.985 499 E CA 1.191 57.589 56.400 -0.002 0.000 0.814 499 E CB -0.537 29.271 29.700 0.180 0.000 0.752 499 E HN 0.171 nan 8.360 nan 0.000 0.466 500 A N 0.452 122.921 122.820 -0.584 0.000 1.929 500 A HA -0.099 4.222 4.320 0.001 0.000 0.216 500 A C 2.403 179.751 177.584 -0.393 0.000 1.176 500 A CA 0.826 52.294 52.037 -0.949 0.000 0.628 500 A CB -0.418 17.560 19.000 -1.703 0.000 0.816 500 A HN 0.122 nan 8.150 nan 0.000 0.444 501 V N 0.222 119.968 119.914 -0.281 0.000 2.343 501 V HA -0.278 3.843 4.120 0.001 0.000 0.247 501 V C 2.655 178.713 176.094 -0.060 0.000 1.051 501 V CA 1.985 64.192 62.300 -0.154 0.000 1.036 501 V CB -0.797 30.932 31.823 -0.156 0.000 0.654 501 V HN 0.532 nan 8.190 nan 0.000 0.451 502 Q N -0.236 119.536 119.800 -0.046 0.000 2.197 502 Q HA -0.275 4.065 4.340 0.001 0.000 0.207 502 Q C 2.231 178.266 176.000 0.059 0.000 0.984 502 Q CA 1.606 57.418 55.803 0.015 0.000 0.869 502 Q CB -0.407 28.346 28.738 0.025 0.000 0.906 502 Q HN 0.684 nan 8.270 nan 0.000 0.426 503 Q N -0.256 119.580 119.800 0.060 0.000 2.291 503 Q HA -0.025 4.316 4.340 0.001 0.000 0.205 503 Q C 1.685 177.777 176.000 0.152 0.000 0.970 503 Q CA 0.502 56.362 55.803 0.096 0.000 0.876 503 Q CB 0.166 28.981 28.738 0.129 0.000 0.935 503 Q HN 0.373 nan 8.270 nan 0.000 0.455 504 L N 0.337 121.659 121.223 0.166 0.000 2.591 504 L HA 0.168 4.509 4.340 0.001 0.000 0.228 504 L C 0.334 177.318 176.870 0.190 0.000 1.133 504 L CA -0.035 54.955 54.840 0.251 0.000 0.880 504 L CB 0.315 42.503 42.059 0.215 0.000 1.033 504 L HN 0.100 nan 8.230 nan 0.000 0.450 505 I N 0.774 121.445 120.570 0.167 0.000 2.304 505 I HA 0.247 4.417 4.170 0.001 0.000 0.291 505 I C 0.671 176.857 176.117 0.116 0.000 1.018 505 I CA -0.351 61.005 61.300 0.093 0.000 1.260 505 I CB 1.363 39.416 38.000 0.088 0.000 1.390 505 I HN -0.053 nan 8.210 nan 0.000 0.475 506 A N 7.646 130.459 122.820 -0.013 0.000 2.440 506 A HA 0.394 4.715 4.320 0.001 0.000 0.251 506 A C -0.104 177.634 177.584 0.257 0.000 1.089 506 A CA -0.404 51.700 52.037 0.111 0.000 0.779 506 A CB 0.263 19.163 19.000 -0.167 0.000 1.022 506 A HN 0.534 nan 8.150 nan 0.000 0.492 507 K N 1.751 122.306 120.400 0.258 0.000 2.156 507 K HA 0.341 4.662 4.320 0.001 0.000 0.271 507 K C -0.409 176.234 176.600 0.072 0.000 0.995 507 K CA -0.845 55.554 56.287 0.186 0.000 0.890 507 K CB 1.557 34.116 32.500 0.099 0.000 1.073 507 K HN 0.612 nan 8.250 nan 0.000 0.454 508 L N 2.179 123.356 121.223 -0.076 0.000 2.525 508 L HA -0.007 4.334 4.340 0.001 0.000 0.278 508 L C -0.136 176.585 176.870 -0.247 0.000 1.218 508 L CA 0.859 55.409 54.840 -0.484 0.000 0.878 508 L CB 0.132 42.020 42.059 -0.285 0.000 1.127 508 L HN 0.532 nan 8.230 nan 0.000 0.492 509 D N 4.823 125.053 120.400 -0.283 0.000 2.378 509 D HA 0.176 4.817 4.640 0.001 0.000 0.265 509 D C 0.762 176.999 176.300 -0.104 0.000 1.229 509 D CA -0.396 53.531 54.000 -0.121 0.000 0.914 509 D CB 0.676 41.442 40.800 -0.058 0.000 1.140 509 D HN 0.500 nan 8.370 nan 0.000 0.516 510 M N 1.318 120.867 119.600 -0.086 0.000 2.213 510 M HA -0.117 4.364 4.480 0.001 0.000 0.263 510 M C 1.325 177.602 176.300 -0.038 0.000 1.062 510 M CA 0.878 56.142 55.300 -0.060 0.000 1.105 510 M CB -0.764 31.809 32.600 -0.045 0.000 1.385 510 M HN 0.400 nan 8.290 nan 0.000 0.417 511 N N 0.665 119.345 118.700 -0.034 0.000 2.149 511 N HA -0.168 4.573 4.740 0.001 0.000 0.188 511 N C 1.267 176.763 175.510 -0.023 0.000 1.019 511 N CA 1.185 54.220 53.050 -0.025 0.000 0.857 511 N CB -0.491 37.983 38.487 -0.023 0.000 0.997 511 N HN 0.381 nan 8.380 nan 0.000 0.426 512 N N 0.546 119.233 118.700 -0.023 0.000 2.412 512 N HA 0.116 4.857 4.740 0.001 0.000 0.184 512 N C -0.186 175.324 175.510 -0.001 0.000 1.101 512 N CA -0.122 52.921 53.050 -0.013 0.000 0.881 512 N CB 0.123 38.606 38.487 -0.006 0.000 0.969 512 N HN 0.179 nan 8.380 nan 0.000 0.459 513 A N 0.199 123.014 122.820 -0.008 0.000 2.386 513 A HA 0.309 4.630 4.320 0.001 0.000 0.248 513 A C -0.109 177.479 177.584 0.007 0.000 1.082 513 A CA -0.181 51.857 52.037 0.002 0.000 0.789 513 A CB 0.153 19.145 19.000 -0.012 0.000 1.025 513 A HN 0.229 nan 8.150 nan 0.000 0.490 514 N N 1.670 120.380 118.700 0.016 0.000 2.501 514 N HA 0.407 5.148 4.740 0.001 0.000 0.245 514 N C -2.887 172.630 175.510 0.012 0.000 0.974 514 N CA -1.481 51.578 53.050 0.015 0.000 0.941 514 N CB 1.080 39.581 38.487 0.024 0.000 1.122 514 N HN 0.274 nan 8.380 nan 0.000 0.507 515 P HA 0.006 nan 4.420 nan 0.000 0.265 515 P C 0.415 177.719 177.300 0.006 0.000 1.187 515 P CA 0.190 63.292 63.100 0.004 0.000 0.766 515 P CB 0.405 32.106 31.700 0.001 0.000 0.820 516 M N -0.358 119.245 119.600 0.005 0.000 2.762 516 M HA -0.249 4.231 4.480 0.001 0.000 0.190 516 M C 0.278 176.584 176.300 0.009 0.000 0.586 516 M CA 1.373 56.676 55.300 0.006 0.000 0.620 516 M CB -2.110 30.493 32.600 0.005 0.000 2.269 516 M HN 0.522 nan 8.290 nan 0.000 0.563 517 D N -0.535 119.872 120.400 0.013 0.000 2.957 517 D HA 0.259 4.900 4.640 0.001 0.000 0.175 517 D C 0.021 176.335 176.300 0.023 0.000 1.502 517 D CA 1.499 55.510 54.000 0.018 0.000 1.524 517 D CB 0.653 41.465 40.800 0.020 0.000 1.300 517 D HN 0.564 nan 8.370 nan 0.000 0.241 518 C N 1.023 120.341 119.300 0.030 0.000 3.086 518 C HA 0.818 5.279 4.460 0.001 0.000 0.311 518 C C 0.186 175.203 174.990 0.044 0.000 1.260 518 C CA -1.206 57.838 59.018 0.043 0.000 1.426 518 C CB 0.375 28.151 27.740 0.060 0.000 1.826 518 C HN 0.389 nan 8.230 nan 0.000 0.474 519 L N 1.795 123.054 121.223 0.058 0.000 2.490 519 L HA 0.779 5.120 4.340 0.001 0.000 0.245 519 L C 0.721 177.639 176.870 0.080 0.000 1.185 519 L CA 0.019 54.885 54.840 0.044 0.000 0.813 519 L CB 0.840 42.926 42.059 0.046 0.000 1.233 519 L HN 1.094 nan 8.230 nan 0.000 0.489 520 A N -0.271 122.557 122.820 0.014 0.000 2.549 520 A HA 0.723 5.044 4.320 0.001 0.000 0.297 520 A C -1.956 175.544 177.584 -0.140 0.000 1.061 520 A CA -0.352 51.721 52.037 0.060 0.000 0.690 520 A CB 1.209 20.232 19.000 0.038 0.000 1.287 520 A HN 0.461 nan 8.150 nan 0.000 0.402 521 Y N -0.055 120.337 120.300 0.153 0.000 2.462 521 Y HA 0.709 5.259 4.550 0.001 0.000 0.346 521 Y C 0.226 176.210 175.900 0.140 0.000 0.976 521 Y CA -0.460 57.734 58.100 0.156 0.000 1.044 521 Y CB 2.296 40.878 38.460 0.204 0.000 1.230 521 Y HN 0.803 nan 8.280 nan 0.000 0.455 522 R N 2.674 123.318 120.500 0.239 0.000 2.387 522 R HA 0.601 4.942 4.340 0.001 0.000 0.314 522 R C -2.287 174.176 176.300 0.272 0.000 0.958 522 R CA -0.506 55.706 56.100 0.186 0.000 0.846 522 R CB 0.601 30.961 30.300 0.099 0.000 1.147 522 R HN 0.539 nan 8.270 nan 0.000 0.447 523 F N 4.246 124.231 119.950 0.059 0.000 2.659 523 F HA 0.431 4.958 4.527 0.001 0.000 0.342 523 F C -1.393 174.436 175.800 0.047 0.000 1.168 523 F CA -1.009 56.998 58.000 0.012 0.000 1.003 523 F CB 1.332 40.294 39.000 -0.064 0.000 1.267 523 F HN 0.567 nan 8.300 nan 0.000 0.463 524 D N 6.133 126.295 120.400 -0.397 0.000 2.193 524 D HA 0.526 5.166 4.640 0.001 0.000 0.249 524 D C -0.386 175.562 176.300 -0.587 0.000 1.034 524 D CA 0.126 53.921 54.000 -0.343 0.000 0.902 524 D CB 2.379 43.067 40.800 -0.186 0.000 1.182 524 D HN 0.434 nan 8.370 nan 0.000 0.436 525 I N 0.871 121.225 120.570 -0.359 0.000 2.465 525 I HA 0.249 4.419 4.170 0.001 0.000 0.291 525 I C -0.619 175.407 176.117 -0.152 0.000 1.014 525 I CA -0.925 60.182 61.300 -0.322 0.000 1.093 525 I CB 2.223 40.081 38.000 -0.237 0.000 1.267 525 I HN -0.084 nan 8.210 nan 0.000 0.431 526 V N 6.937 126.786 119.914 -0.109 0.000 2.357 526 V HA 0.443 4.564 4.120 0.001 0.000 0.284 526 V C 0.112 176.204 176.094 -0.004 0.000 1.018 526 V CA -0.520 61.748 62.300 -0.054 0.000 0.841 526 V CB 1.217 33.003 31.823 -0.062 0.000 0.991 526 V HN 0.476 nan 8.190 nan 0.000 0.437 527 L N 3.814 125.048 121.223 0.017 0.000 2.387 527 L HA 0.607 4.947 4.340 0.001 0.000 0.266 527 L C 0.782 177.690 176.870 0.064 0.000 1.059 527 L CA -1.003 53.870 54.840 0.054 0.000 0.801 527 L CB 0.770 42.868 42.059 0.066 0.000 1.223 527 L HN 0.495 nan 8.230 nan 0.000 0.456 528 R N 0.502 121.058 120.500 0.093 0.000 2.566 528 R HA 0.044 4.385 4.340 0.001 0.000 0.273 528 R C 0.310 176.724 176.300 0.190 0.000 0.981 528 R CA 0.117 56.290 56.100 0.122 0.000 1.091 528 R CB 0.003 30.402 30.300 0.165 0.000 0.924 528 R HN 0.833 nan 8.270 nan 0.000 0.411 529 G N 2.008 110.842 108.800 0.056 0.000 2.398 529 G HA2 -0.008 3.953 3.960 0.001 0.000 0.246 529 G HA3 -0.008 3.953 3.960 0.001 0.000 0.246 529 G C -0.580 174.496 174.900 0.294 0.000 1.289 529 G CA -0.330 44.796 45.100 0.043 0.000 0.869 529 G HN 0.559 nan 8.290 nan 0.000 0.543 530 Q N 0.793 120.781 119.800 0.314 0.000 2.293 530 Q HA 0.563 4.904 4.340 0.001 0.000 0.261 530 Q C 0.168 176.102 176.000 -0.110 0.000 0.960 530 Q CA -0.847 54.887 55.803 -0.114 0.000 0.882 530 Q CB 1.027 29.681 28.738 -0.140 0.000 1.275 530 Q HN 0.776 nan 8.270 nan 0.000 0.445 531 R N -0.026 120.318 120.500 -0.261 0.000 2.799 531 R HA 0.734 5.075 4.340 0.001 0.000 0.270 531 R C -1.141 174.992 176.300 -0.279 0.000 1.010 531 R CA -0.934 55.002 56.100 -0.275 0.000 0.916 531 R CB 0.640 30.811 30.300 -0.214 0.000 1.228 531 R HN 0.393 nan 8.270 nan 0.000 0.469 532 K N 0.491 120.753 120.400 -0.230 0.000 2.168 532 K HA 0.284 4.605 4.320 0.001 0.000 0.258 532 K C 0.316 176.772 176.600 -0.240 0.000 1.010 532 K CA 0.066 56.235 56.287 -0.195 0.000 0.929 532 K CB 0.080 32.497 32.500 -0.138 0.000 0.998 532 K HN 0.769 nan 8.250 nan 0.000 0.479 533 T N -0.447 113.987 114.554 -0.200 0.000 2.860 533 T HA 0.506 4.857 4.350 0.001 0.000 0.299 533 T C -0.010 174.587 174.700 -0.171 0.000 1.045 533 T CA 0.121 62.091 62.100 -0.217 0.000 1.071 533 T CB 0.154 68.952 68.868 -0.117 0.000 0.985 533 T HN 1.098 nan 8.240 nan 0.000 0.537 534 H N -1.366 117.675 119.070 -0.048 0.000 3.029 534 H HA 0.448 5.005 4.556 0.001 0.000 0.358 534 H C -0.470 174.881 175.328 0.038 0.000 1.129 534 H CA -2.470 53.502 56.048 -0.126 0.000 1.230 534 H CB -0.280 29.446 29.762 -0.061 0.000 1.827 534 H HN 0.580 nan 8.280 nan 0.000 0.530 535 F N -0.759 119.284 119.950 0.155 0.000 3.097 535 F HA -0.274 4.253 4.527 0.001 0.000 0.278 535 F C 0.599 176.444 175.800 0.075 0.000 0.917 535 F CA 1.241 59.292 58.000 0.085 0.000 0.962 535 F CB -1.660 37.374 39.000 0.056 0.000 0.964 535 F HN 0.717 nan 8.300 nan 0.000 0.668 536 E N 0.000 120.291 120.200 0.151 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.462 56.400 0.104 0.000 0.976 536 E CB 0.000 29.729 29.700 0.049 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440